General Information of the Compound
Compound ID
CP0735442
Compound Name
(4-{(4-Bromo-phenyl)-[(Z)-ethoxyimino]-methyl}-4'-methyl-[1,4']bipiperidinyl-1'-yl)-(2,4-dimethyl-1-oxy-pyridin-3-yl)-methanone
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Synonyms
Ancriviroc
(2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4'-methyl-[1,4']bipiperidinyl-1'-yl)-methanone
1'-[(2,4-Dimethyl-1-oxidopyridin-3-yl)carbonyl]-4'-methyl-1,4'-bipiperidine
305792-46-5
4-((4-bromophenyl)-(ethoxyimino)methyl)-1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl-1,4'-bipiperidine N-oxide
AK671/SCH-C
AOP-RANTES
Ancriviroc
CHEMBL78535
Methanone,
Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-bipiperidin)-4-yl)-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES
Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-bipiperidin)-4-yl)-, O-ethyloxime, (Z)-, N1-oxide &amp
Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-bipiperidin)-4-yl)-, O-ethyloxime, (Z)-, N1-oxide AOP-RANTES
Methanone, (4-bromophenyl)(1'-((2,4-dimethyl-3-pyridinyl)carbonyl)-4'-methyl(1,4'-pipiperidin)-4-yl)-, O-ethyloxime, N1-oxide
Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide
Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & AOP-RANTES
Methanone, (4-bromophenyl)[1'-[(2,4-dimethyl-3-pyridinyl)carbonyl]-4'-methyl[1,4'-bipiperidin]-4-yl]-, O-ethyloxime, (Z)-, N1-oxide & PRO 140 (Anti-CCR5 monoclonal antibody)
SC-351125
SCH 351125
SCH 351125 & AOP-RANTES
SCH 351125 &amp
SCH 351125 (non-stereospecific)
SCH 351125 AOP-RANTES
SCH C
SCH-351125
SCH-C
SCH-C & AOP-RANTES
SCH-C & PA14
SCH-C &amp
SCH-C AOP-RANTES
SCH-C cpd
SCH351125
[3H]ancriviroc
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Structure
Formula
C28H37BrN4O3
Molecular Weight
557.533
Canonical SMILES
CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cc[n+]([O-])c3C)CC2)CC1
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InChI
InChI=1S/C28H37BrN4O3/c1-5-36-30-26(22-6-8-24(29)9-7-22)23-11-15-32(16-12-23)28(4)13-18-31(19-14-28)27(34)25-20(2)10-17-33(35)21(25)3/h6-10,17,23H,5,11-16,18-19H2,1-4H3/b30-26+
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InChIKey
ZGDKVKUWTCGYOA-URGPHPNLSA-N
CAS
305792-46-5
370893-06-4
Physicochemical Property
logP
4.84684
Rotatable Bonds
6
Heavy Atom Count
36
Polar Areas
72.08
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9574343
SID: 14763936
ChEMBL ID
CHEMBL78535
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05087, C-C chemokine receptor type 5
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000035 NIH 3T3
 Cell Line Info 
Mus musculus (Mouse)  1
1
Ki = 2.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( SCH-C )
Drug Name SCH-C
Company Schering-Plough
Indication
Human immunodeficiency virus infection
Discontinued in Phase 1
Target(s)
CCR5 messenger RNA (CCR5 mRNA)
 Target Info 
Antagonist
C-C chemokine receptor type 5 (CCR5)
 Target Info 
Binder